tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate

C20H24ClN3O3 — CID 152863381

IUPACtert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate
SMILESC=C(OCC)c1cnc(Cl)nc1Nc1ccccc1CC(=O)OC(C)(C)C
InChIInChI=1S/C20H24ClN3O3/c1-6-26-13(2)15-12-22-19(21)24-18(15)23-16-10-8-7-9-14(16)11-17(25)27-20(3,4)5/h7-10,12H,2,6,11H2,1,3-5H3,(H,22,23,24)
InChIKeyTXZFLBWNXMLGAV-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.76
Rot. Bonds7

About tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate

tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate (PubChem CID 152863381) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate
PubChem CID152863381
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Nametert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate
SMILESC=C(OCC)c1cnc(Cl)nc1Nc1ccccc1CC(=O)OC(C)(C)C
InChIInChI=1S/C20H24ClN3O3/c1-6-26-13(2)15-12-22-19(21)24-18(15)23-16-10-8-7-9-14(16)11-17(25)27-20(3,4)5/h7-10,12H,2,6,11H2,1,3-5H3,(H,22,23,24)
InChIKeyTXZFLBWNXMLGAV-UHFFFAOYSA-N
XLogP4.76
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate
CID 142587230
2-chloro-5-methyl-N-[2-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine
CID 159278230
2-chloro-N-methyl-4-(2-methylanilino)pyrimidine-5-carboxamide
CID 118462020
2,5-dichloro-N-(2-propylphenyl)pyrimidin-4-amine
CID 79632081
2-chloro-4-(2-methoxyanilino)-N-methylpyrimidine-5-carboxamide
CID 170754075
2,5-dichloro-N-(2-ethoxyphenyl)pyrimidin-4-amine
CID 79632163
2-chloro-4-N-[2-(methoxymethyl)phenyl]pyrimidine-4,5-diamine
CID 114043687
ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 170553588
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid
CID 71501536
tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate
CID 176910571
1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone
CID 155456982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate?
The IUPAC name of tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate (CID 152863381) is tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate is C=C(OCC)c1cnc(Cl)nc1Nc1ccccc1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate?
The InChIKey is TXZFLBWNXMLGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-6-26-13(2)15-12-22-19(21)24-18(15)23-16-10-8-7-9-14(16)11-17(25)27-20(3,4)5/h7-10,12H,2,6,11H2,1,3-5H3,(H,22,23,24).
What are the key properties of tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate?
tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate has a molecular weight of 389.88 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 152863381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).